{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T02:39:44Z","timestamp":1789699184393,"version":"4.0.1"},"reference-count":74,"publisher":"AIP Publishing","issue":"16","funder":[{"DOI":"10.13039\/100007229","name":"Harvard University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007229","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100019180","name":"HORIZON EUROPE European Research Council","doi-asserted-by":"publisher","award":["863481"],"award-info":[{"award-number":["863481"]}],"id":[{"id":"10.13039\/100019180","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100019180","name":"HORIZON EUROPE European Research Council","doi-asserted-by":"publisher","award":["952165"],"award-info":[{"award-number":["952165"]}],"id":[{"id":"10.13039\/100019180","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,10,28]]},"abstract":"<jats:p>ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [Malone et al., J. Chem. Theory Comput. 19(1), 109\u2013121 (2023)]. This paper outlines the improved modularity and new capabilities implemented in ipie. We highlight the ease of incorporating different trial and walker types and the seamless integration of ipie with external libraries. We enable distributed Hamiltonian simulations of large systems that otherwise would not fit on a single central processing unit node or graphics processing unit (GPU) card. This development enabled us to compute the interaction energy of a benzene dimer with 84 electrons and 1512 orbitals with multi-GPUs. Using CUDA and cupy for NVIDIA GPUs, ipie supports GPU-accelerated multi-slater determinant trial wavefunctions [Huang et al. arXiv:2406.08314 (2024)] to enable efficient and highly accurate simulations of large-scale systems. This allows for near-exact ground state energies of multi-reference clusters, [Cu2O2]2+ and [Fe2S2(SCH3)4]2\u2212. We also describe implementations of free projection AFQMC, finite temperature AFQMC, AFQMC for electron\u2013phonon systems, and automatic differentiation in AFQMC for calculating physical properties. These advancements position ipie as a leading platform for AFQMC research in quantum chemistry, facilitating more complex and ambitious computational method development and their applications.<\/jats:p>","DOI":"10.1063\/5.0225596","type":"journal-article","created":{"date-parts":[[2024,10,25]],"date-time":"2024-10-25T10:08:00Z","timestamp":1729850880000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":14,"title":["Improved modularity and new features in <tt>ipie<\/tt>: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5907-4886","authenticated-orcid":false,"given":"Tong","family":"Jiang","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Biology, Harvard University 1 , Cambridge, Massachusetts 02138,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5214-2655","authenticated-orcid":false,"given":"Moritz K. A.","family":"Baumgarten","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology, Harvard University 1 , Cambridge, Massachusetts 02138,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0598-7425","authenticated-orcid":false,"given":"Pierre-Fran\u00e7ois","family":"Loos","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 2 , Toulouse,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2138-3798","authenticated-orcid":false,"given":"Ankit","family":"Mahajan","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Columbia University 3 , New York, New York 10027,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4955-7136","authenticated-orcid":false,"given":"Anthony","family":"Scemama","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 2 , Toulouse,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8977-1749","authenticated-orcid":false,"given":"Shu Fay","family":"Ung","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Columbia University 3 , New York, New York 10027,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-3077-8657","authenticated-orcid":false,"given":"Jinghong","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology, Harvard University 1 , Cambridge, Massachusetts 02138,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fionn D.","family":"Malone","sequence":"additional","affiliation":[{"name":"Google Research 4 , Venice, California 90291,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9667-1081","authenticated-orcid":false,"given":"Joonho","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology, Harvard University 1 , Cambridge, Massachusetts 02138,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,10,25]]},"reference":[{"key":"2024102510075023100_c1","doi-asserted-by":"publisher","first-page":"3652","DOI":"10.1103\/physrevlett.74.3652","article-title":"Constrained path quantum Monte Carlo method for fermion ground states","volume":"74","year":"1995","journal-title":"Phys. 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